A model for the hydrogen-bonding interactions between adenosine receptor ligands and histidyl residues in the adenosine A 1 receptor binding site, based on AMI calculations

Abstract

Semiempirical calculations using the MOPAC AM1 hamiltonian led to a model describing the interaction between adenosine receptor agonists and antagonists respectively and histidyl residues in the ligand binding site of the adenosine A 1 receptor. This model explains among other things the difference in affinity between two antagonist congeners of the same class.